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Pr(TmSc)5

Alexandria ALEX

Alex-ID: agm003674776 · Space group: P-6m2 (#187)

Basic Information

Formula
Pr(TmSc)5
Alex-ID
agm003674776
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
324.21
ų
Cell a
5.7777
Å
Cell b
5.7777
Å
Cell c
11.2147
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(TmSc)5
Pr
1.00 · 9.1%
Tm
5.00 · 45.5%
Sc
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2442
eV/atom
Formation energy
0.2435
eV/atom
Corrected total energy
-56.1208
eV
Raw total energy
-56.1208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0684
Total magnetisation
2.7132
μB

Additional Information

Prototype ID

AB5C5_44_spg187

Decomposition

PrTm15 PrTm2 Sc

Computed at

2022-04-09 16:39:54.232766

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003674776).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003674776
data_agm003674776
_cell_length_a     5.77769
_cell_length_b     5.77769
_cell_length_c     11.21470
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       324.20993
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.33333 0.66667 0.00000 1.00000
  Tm1 Tm 0.66667 0.33333 0.16419 1.00000
  Tm2 Tm 0.66667 0.33333 0.83581 1.00000
  Tm3 Tm 0.33333 0.66667 0.32557 1.00000
  Tm4 Tm 0.33333 0.66667 0.67443 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.32968 0.16484 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.26859 1.00000
  Sc3 Sc 0.83516 0.67032 0.50000 1.00000
  Sc4 Sc 0.83516 0.16484 0.50000 1.00000
  Sc5 Sc 0.00000 0.00000 0.73141 1.00000
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